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- ChemComp-1MF: 4-{[(4-carboxybutyl)(2-{2-[(4'-phenoxybiphenyl-4-yl)methoxy]pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1MF
NameName: 4-{[(4-carboxybutyl)(2-{2-[(4'-phenoxybiphenyl-4-yl)methoxy]phenyl}ethyl)amino]methyl}benzoic acid

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Chemical information

Composition
Formula: C40H39NO6 / Number of atoms: 86 / Formula weight: 629.741 / Formal charge: 0
Others

4jqh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1MF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JQH
History
Create componentMar 27, 2013
Initial releaseNov 20, 2013
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(O)c1ccc(cc1)CN(CCCCC(=O)O)CCc5ccccc5OCc4ccc(c3ccc(Oc2ccccc2)cc3)cc4
CACTVS 3.370OC(=O)CCCCN(CCc1ccccc1OCc2ccc(cc2)c3ccc(Oc4ccccc4)cc3)Cc5ccc(cc5)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)Oc2ccc(cc2)c3ccc(cc3)COc4ccccc4CCN(CCCCC(=O)O)Cc5ccc(cc5)C(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)CCCCN(CCc1ccccc1OCc2ccc(cc2)c3ccc(Oc4ccccc4)cc3)Cc5ccc(cc5)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)Oc2ccc(cc2)c3ccc(cc3)COc4ccccc4CCN(CCCCC(=O)O)Cc5ccc(cc5)C(=O)O

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InChI

InChI 1.03InChI=1S/C40H39NO6/c42-39(43)12-6-7-26-41(28-30-13-19-35(20-14-30)40(44)45)27-25-34-8-4-5-11-38(34)46-29-31-15-17-32(18-16-31)33-21-23-37(24-22-33)47-36-9-2-1-3-10-36/h1-5,8-11,13-24H,6-7,12,25-29H2,(H,42,43)(H,44,45)

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InChIKey

InChI 1.03KJMQIQGZRNYQSS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(4-carboxybutyl)(2-{2-[(4'-phenoxybiphenyl-4-yl)methoxy]phenyl}ethyl)amino]methyl}benzoic acid
OpenEye OEToolkits 1.7.64-[[(5-oxidanyl-5-oxidanylidene-pentyl)-[2-[2-[[4-(4-phenoxyphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-4jqh:
Crystal structure of a new sGC activator (analogue of BAY 58-2667) bound to nostoc H-NOX domain

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